(2R)-2-formamido-2-phenylacetic acid; trifluoroacetic acid

• ChemBase ID: 155615
• Molecular Formular: C11H10F3NO5
• Molecular Mass: 293.1960096
• Monoisotopic Mass: 293.05110709
• SMILES: c1ccc(cc1)[C@H](C(=O)O)NC=O.C(=O)(C(F)(F)F)O
• Canonical SMILES: OC(=O)C(F)(F)F.O=CN[C@H](c1ccccc1)C(=O)O
• InChI: InChI=1S/C9H9NO3.C2HF3O2/c11-6-10-8(9(12)13)7-4-2-1-3-5-7;3-2(4,5)1(6)7/h1-6,8H,(H,10,11)(H,12,13);(H,6,7)/t8-;/m1./s1
• InChIKey: PKLCDQYRDFFAJJ-DDWIOCJRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-formamido-2-phenylacetic acid; trifluoroacetic acid
• IUPAC Traditional name: (R)-formamido(phenyl)acetic acid; trifluoroacetic acid
• Synonyms: N-Formyl-D-phenylglycine trifluoroacetate salt

Database IDs

• MDL Number: MFCD03452921
• PubChem SID: 162249753
• PubChem CID: 71312173

CALCULATED PROPERTIES

• Acid pKa: 3.7288082
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2118751
• LogD (pH = 7.4): -2.7345362
• Log P: 0.55910176
• Molar Refractivity: 45.3146 cm^3
• Polarizability: 17.60876 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: >99% (TLC)
• Empirical Formula (Hill Notation): C9H9NO3